43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene dichloride

C62H60Cl2N6O8 — CID 135540888

IUPAC43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene dichloride
SMILESC[n+]1ccc(-c2c3nc(c4c5ccc([nH]5)c(-c5cc[n+](C)cc5)c5nc(c(c6ccc2[nH]6)-c2ccccc2OCCOCCOCCOc2ccc(cc2)OCCOCCOCCOc2ccccc2-4)C=C5)C=C3)cc1.[Cl-].[Cl-]
InChIInChI=1S/C62H59N6O8.2ClH/c1-67-27-23-43(24-28-67)59-49-15-19-53(63-49)61-47-7-3-5-9-57(47)75-41-37-71-33-31-69-35-39-73-45-11-13-46(14-12-45)74-40-36-70-32-34-72-38-42-76-58-10-6-4-8-48(58)62(54-20-16-50(59)64-54)56-22-18-52(66-56)60(51-17-21-55(61)65-51)44-25-29-68(2)30-26-44;;/h3-30H,31-42H2,1-2H3,(H,63,64,65,66);2*1H/q+1;;/p-1/b59-49-,59-50-,60-51-,60-52-,61-53-,61-55+,62-54-,62-56+;;
InChIKeyANWXCOKYKQQDPK-HJMRBWRYSA-M
MW1088.10 g/mol
LogP4.28
Rot. Bonds2

About 43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene dichloride

43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene dichloride (PubChem CID 135540888) has the molecular formula C62H60Cl2N6O8 and a molecular weight of 1088.10 g/mol. Its IUPAC name is 43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene dichloride.

Molecular Properties

Compound Name43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene dichloride
PubChem CID135540888
Molecular FormulaC62H60Cl2N6O8
Molecular Weight1088.10 g/mol
Exact Mass1086.38
IUPAC Name43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene dichloride
SMILESC[n+]1ccc(-c2c3nc(c4c5ccc([nH]5)c(-c5cc[n+](C)cc5)c5nc(c(c6ccc2[nH]6)-c2ccccc2OCCOCCOCCOc2ccc(cc2)OCCOCCOCCOc2ccccc2-4)C=C5)C=C3)cc1.[Cl-].[Cl-]
InChIInChI=1S/C62H59N6O8.2ClH/c1-67-27-23-43(24-28-67)59-49-15-19-53(63-49)61-47-7-3-5-9-57(47)75-41-37-71-33-31-69-35-39-73-45-11-13-46(14-12-45)74-40-36-70-32-34-72-38-42-76-58-10-6-4-8-48(58)62(54-20-16-50(59)64-54)56-22-18-52(66-56)60(51-17-21-55(61)65-51)44-25-29-68(2)30-26-44;;/h3-30H,31-42H2,1-2H3,(H,63,64,65,66);2*1H/q+1;;/p-1/b59-49-,59-50-,60-51-,60-52-,61-53-,61-55+,62-54-,62-56+;;
InChIKeyANWXCOKYKQQDPK-HJMRBWRYSA-M
XLogP4.28
TPSA138.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms78
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001088.10
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene dichloride with MolForge

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Related Compounds

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CID 101183608
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5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin
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20,23,29,32,64,67-hexaoxa-12,40,56,69,77,78-hexazatridecacyclo[24.24.17.46,46.12,5.17,11.124,28.141,45.147,50.151,55.014,19.033,38.058,63.170,73]octaheptaconta-1,3,5,7(76),8,10,14,16,18,24,26,28(75),33,35,37,41,43,45(74),46,48,50(69),51(68),52,54,58,60,62,70,72-nonacosaene
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Frequently Asked Questions

What is the IUPAC name of 43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene dichloride?
The IUPAC name of 43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene dichloride (CID 135540888) is 43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene dichloride.
What is the SMILES notation for 43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene dichloride?
The canonical SMILES for 43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene dichloride is C[n+]1ccc(-c2c3nc(c4c5ccc([nH]5)c(-c5cc[n+](C)cc5)c5nc(c(c6ccc2[nH]6)-c2ccccc2OCCOCCOCCOc2ccc(cc2)OCCOCCOCCOc2ccccc2-4)C=C5)C=C3)cc1.[Cl-].[Cl-].
What is the InChIKey of 43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene dichloride?
The InChIKey is ANWXCOKYKQQDPK-HJMRBWRYSA-M. The full InChI is InChI=1S/C62H59N6O8.2ClH/c1-67-27-23-43(24-28-67)59-49-15-19-53(63-49)61-47-7-3-5-9-57(47)75-41-37-71-33-31-69-35-39-73-45-11-13-46(14-12-45)74-40-36-70-32-34-72-38-42-76-58-10-6-4-8-48(58)62(54-20-16-50(59)64-54)56-22-18-52(66-56)60(51-17-21-55(61)65-51)44-25-29-68(2)30-26-44;;/h3-30H,31-42H2,1-2H3,(H,63,64,65,66);2*1H/q+1;;/p-1/b59-49-,59-50-,60-51-,60-52-,61-53-,61-55+,62-54-,62-56+;;.
What are the key properties of 43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene dichloride?
43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene dichloride has a molecular weight of 1088.10 g/mol, XLogP of 4.28, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 43,52-bis(1-methylpyridin-1-ium-4-yl)-8,11,14,17,22,25,28,31-octaoxa-57,58,59,60-tetrazanonacyclo[36.9.9.218,21.139,42.144,47.148,51.153,56.02,7.032,37]dohexaconta-1(48),2,4,6,18(62),19,21(61),32,34,36,38(56),39,41,43,45,47(59),49,51,53(57),54-icosaene dichloride is sourced from PubChem (CID 135540888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).